methyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate

C15H14N2O2S — CID 115975897

IUPACmethyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2ccc(C#N)s2)c1C
InChIInChI=1S/C15H14N2O2S/c1-10-13(15(18)19-2)4-3-5-14(10)17-9-12-7-6-11(8-16)20-12/h3-7,17H,9H2,1-2H3
InChIKeyIQZXEYWAKVGJDK-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.33
Rot. Bonds4

About methyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate

methyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate (PubChem CID 115975897) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is methyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate
PubChem CID115975897
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Namemethyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2ccc(C#N)s2)c1C
InChIInChI=1S/C15H14N2O2S/c1-10-13(15(18)19-2)4-3-5-14(10)17-9-12-7-6-11(8-16)20-12/h3-7,17H,9H2,1-2H3
InChIKeyIQZXEYWAKVGJDK-UHFFFAOYSA-N
XLogP3.33
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate
CID 43714422
methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate
CID 64580704
5-[(2-ethoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250104
2-methyl-3-[(5-methylthiophen-2-yl)methylamino]benzamide
CID 43694008
methyl 2-methyl-3-(pyridin-4-ylmethylamino)benzoate
CID 43714414
5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile
CID 113481571
methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate
CID 43714420
5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile
CID 115743830
5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile
CID 115675880
methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate
CID 55198954
methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate
CID 63697063
methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 61390835

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate (CID 115975897) is methyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate is COC(=O)c1cccc(NCc2ccc(C#N)s2)c1C.
What is the InChIKey of methyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate?
The InChIKey is IQZXEYWAKVGJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-10-13(15(18)19-2)4-3-5-14(10)17-9-12-7-6-11(8-16)20-12/h3-7,17H,9H2,1-2H3.
What are the key properties of methyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate?
methyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate has a molecular weight of 286.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate is sourced from PubChem (CID 115975897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).